GENERAL INFO

Title: spiroxamine_CONF498_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433748
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C11 1.423338
O1 C5 1.420438
O2 C12 1.415296
O2 C5 1.409078
N3 C16 1.453126
N3 C17 1.457808
N3 C18 1.458575
C4 C7 1.531272
C4 H22 1.100192
C4 C6 1.531516
C4 C8 1.551154
C5 C10 1.526617
C5 C9 1.517117
C6 H23 1.091015
C6 C9 1.526558
C6 H24 1.094051
C7 C10 1.526078
C7 H26 1.090871
C7 H25 1.094241
C8 C14 1.531871
C8 C15 1.529503
C8 C13 1.531919
C9 H27 1.093136
C9 H28 1.093922
C10 H30 1.093592
C10 H29 1.094456
C11 C16 1.520086
C11 H31 1.095038
C11 C12 1.529001
C12 H32 1.095456
C12 H33 1.089738
C13 H35 1.090587
C13 H34 1.092179
C13 H36 1.092966
C14 H37 1.092151
C14 H38 1.090715
C14 H39 1.092950
C15 H42 1.092514
C15 H41 1.091473
C15 H40 1.091445
C16 H43 1.094556
C16 H44 1.101653
C17 H45 1.092652
C17 H46 1.093595
C17 C19 1.526569
C18 H48 1.093106
C18 H47 1.101096
C18 C20 1.517097
C19 H50 1.093717
C19 H49 1.093514
C19 C21 1.521210
C20 H52 1.090248
C20 H53 1.090396
C20 H51 1.090717
C21 H54 1.091762
C21 H55 1.091772
C21 H56 1.090319

Solvation input

CPCM Dielectric -0.01990235Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30354871 Eh
Nuclear Repulsion 1876.06246414 Eh
Electronic Energy -2788.36601284 Eh
One Electron Energy -4965.49822782 Eh
Two Electron Energy 2177.13221498 Eh
Potential Energy -1820.10329335 Eh
Kinetic Energy 907.79974464 Eh
Virial Ratio 2.00496123
Dispersion correction -0.028469078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.15762 -0.63279 -0.47516
y -11.63167 11.05037 -0.58131
z 3.40094 -2.96460 0.43634
μ [Debye] 2.20726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30354871 Eh
Final Single Point Energy -912.33201778
CPCM Dielectric -0.01990235 Eh
Nuclear Repulsion 1876.06246414 Eh
Dispersion correction -0.028469078 Eh

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